Details of the Drug

General Information of Drug (ID: DM3LOF1)

Drug Name

E 7974

Synonyms

26510-52-1; ethyl 3-oxo-3-(pyridin-2-yl)propanoate; Ethyl picolinoylacetate; ethyl 3-oxo-3-(2-pyridyl)propionate; ethyl 3-oxo-3-pyridin-2-ylpropanoate; ethyl 3-oxo-3-(2-pyridinyl)propanoate; 3-Oxo-3-(2-pyridyl)propionic acid ethyl ester; Ethyl picolinoylacetate, 95%; ethyl 3-oxo-3-(2-pyridyl)propanoate; PubChem11088; ethyl-2-pyridoyl acetate; AC1MC5MX; AC1Q34ND; SCHEMBL601821; CHEMBL2035673; CTK4F8033; DTXSID30371376; MolPort-001-769-152; FQHXWZMJALFSJJ-UHFFFAOYSA-N; ZINC153764; Ethyl picolinoylacetate, AldrichCPR; STL131872

Indication

Disease Entry	ICD 11	Status	REF
Ovarian cancer	2C73	Phase 1	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

437.6

Logarithm of the Partition Coefficient (xlogp)

1.9

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C24H43N3O4
IUPAC Name: (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
Canonical SMILES: CC(C)[C@@H](/C=C(\\C)/C(=O)O)N(C)C(=O)[C@H](C(C)(C)C)NC(=O)[C@H]1CCCCN1C(C)C
InChI: InChI=1S/C24H43N3O4/c1-15(2)19(14-17(5)23(30)31)26(9)22(29)20(24(6,7)8)25-21(28)18-12-10-11-13-27(18)16(3)4/h14-16,18-20H,10-13H2,1-9H3,(H,25,28)(H,30,31)/b17-14+/t18-,19-,20-/m1/s1
InChIKey: FWYMMXUDTATKLG-PGLMLKKXSA-N